Mrv0541 02231219402D          

 26 26  0  0  1  0            999 V2000
   30.5593  -13.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4172  -10.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0114  -16.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6257  -13.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1841  -14.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6619  -17.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2738  -13.9381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.4172  -11.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9882  -13.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7028  -11.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9882  -12.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7028  -12.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533  -15.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5818  -14.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5380  -15.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1072  -16.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2267  -16.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.5593  -16.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8919  -16.4856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9718  -17.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7972  -14.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7095  -16.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4942  -16.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2738  -14.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5593  -15.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1468  -17.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2  8  1  0  0  0  0
 17  3  1  6  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 16  1  6  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 26  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003247

> <DATABASE_NAME>
bmdb

> <SMILES>
OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
AZIGEYVZEVXWAD-NZGURKHLSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55616853833172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-2-[(1E,3S)-3,8-dihydroxyoct-1-en-1-yl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.788591520333332

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140241287

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30335974551424

> <JCHEM_PKA_STRONGEST_BASIC>
-1.470804554742306

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
101.3638

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-Hydroxy-PGE2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003247

> <GENERIC_NAME>
20-Hydroxy-PGE2

> <SYNONYMS>
(5Z,11(alpha),13E,15S)-11,15-Dihydroxy-9-oxo-prosta-5,13-dien-1-oate; (5Z,11(alpha),13E,15S)-11,15-Dihydroxy-9-oxo-prosta-5,13-dien-1-oic acid; 20-Hydroxyprostaglandin E2

$$$$